期刊
NANOSCALE RESEARCH LETTERS
卷 7, 期 -, 页码 1-14出版社
SPRINGER
DOI: 10.1186/1556-276X-7-198
关键词
Graphene; DFTB; Hydrogen detection; HOMO-LUMO gap; Molecular dynamics
资金
- Offices of Fusion Energy Sciences (US DOE)
- ORNL LDRD
- ORISE SULI
- SC/TN-EPSCoR
- Scientific User Facilities Division, U.S. Department of Energy
Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV. Results for reflection, transmission, and adsorption probabilities, as well as effects of a single adsorbed atom to the electronic properties of graphene, are obtained by the quantum-classical Monte Carlo molecular dynamics within a self-consistent-charge-density functional tight binding formalism We compare these results with those, distinctly different, obtained by the classical molecular dynamics. PACS: 61.80.Az, 61.48.Gh, 61.80.Jh, 34.50.Dy.
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